Ab initio electronic band structure calculation of InP in the wurtzite phase

We present ab initio   calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150nm, c=0.6912nm, and an internal parameter u=0.371u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (−1.3%) in plane and expanded (0.7%) along the cc-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.

► Ab initio calculation of InP in the wurtzite phase including spin–orbit interaction. ► The optimized structure is not ideal wurtzite indicating spontaneous polarization. ► Valence band splittings and band character compare well with experimental results.